53340537
  -OEChem-05102404423D

 72 76  0     1  0  0  0  0  0999 V2000
   -1.1615   -1.2891   -1.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.2937    1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.1421    1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -1.9510   -0.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -0.7182    0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -1.1383   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    2.2631    0.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    0.1226    0.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232    0.7445   -0.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -1.5273   -1.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6999   -1.4636    1.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8768   -2.5019    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -1.3494   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -2.1418    0.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4298   -3.5930   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -1.7544   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -2.5194   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -2.1440    2.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -4.6345    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -3.7402   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -3.9030    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    0.5219    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    0.9624    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -0.2064    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.7476    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    2.2627   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    0.9153   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588    1.7617    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.7435   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    2.4008    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    3.2940   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.5569   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    2.1116   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594    3.4785    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723    2.9192   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.5755   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7390    3.1839   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6790    3.8582   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.5582   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0117   -0.7294    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -2.8372    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -3.3919    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -2.3079   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.7444   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.0187    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -2.6136   -3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.1959   -3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -3.5178   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -1.4077    3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -2.6837    3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.8562    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -4.6567    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941   -5.6424   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -4.4805   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -3.0587   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -4.7553   -1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127   -3.5792   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -4.9345    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -3.2448    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -3.7802    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -1.0882   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    3.0807    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    0.1076   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    2.0214    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219    4.3361   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612   -0.4843   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323    1.5871   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235    4.0129    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    3.6891   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297    1.3154   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4611    3.4955   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3537    4.6890    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 61  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 62  1  0  0  0  0
  8 23  2  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 63  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 31 65  1  0  0  0  0
 32 36  1  0  0  0  0
 32 66  1  0  0  0  0
 33 37  1  0  0  0  0
 33 67  1  0  0  0  0
 34 38  1  0  0  0  0
 34 68  1  0  0  0  0
 35 36  2  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 38  2  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53340537

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
93
46
122
113
75
86
10
30
87
74
92
91
97
82
70
129
18
13
109
59
119
38
3
43
78
80
132
112
77
47
49
66
37
26
71
24
54
57
27
55
125
40
56
88
123
33
128
44
101
25
31
111
104
23
76
34
48
64
73
116
51
105
1
63
131
67
17
60
15
42
108
52
124
9
98
7
99
45
90
58
134
8
21
83
106
127
14
110
94
16
79
62
107
12
19
117
81
85
20
11
69
61
121
130
120
29
32
103
50
100
84
95
53
4
89
118
68
6
65
115
114
133
39
96
36
102
126
5
72
35
22
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 0.3
11 0.3
12 0.3
13 0.3
14 0.36
16 0.57
2 -0.57
22 0.71
23 0.1
24 0.71
25 -0.24
26 -0.15
27 0.23
28 -0.15
29 -0.15
3 -0.57
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.66
5 -0.66
6 -0.73
61 0.37
62 0.27
63 0.27
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.03
70 0.15
71 0.15
72 0.15
8 -0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
1 9 cation
1 9 donor
3 7 8 23 cation
4 15 19 20 21 hydrophobe
5 7 8 23 26 27 rings
5 9 25 28 29 30 rings
6 26 27 31 32 35 36 rings
6 29 30 33 34 37 38 rings
6 4 5 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
44

> <PUBCHEM_CONFORMER_ID>
032DE97900000002

> <PUBCHEM_MMFF94_ENERGY>
99.3629

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.248

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 18336535062634861173
10864689 126 18343017800909954016
11578080 2 18407757023603483063
1200032 147 18261110733942528616
12047536 79 16372116703882863221
12124843 1 17846496981242385021
13165053 103 12175084132218151772
14359421 15 12967126073962174877
14664723 55 18340778091160109588
14904525 67 18198336467709896896
14931854 50 17561082484022462329
15183329 4 17631463422587763958
15198563 99 17841697811009410727
15347591 1 18409730660050536506
15350500 55 18113614552270978861
15510800 12 10879697785077155205
15803439 3 16845570920128428615
15890870 6 18411981330429877321
16114785 44 16443885229605639775
16120349 189 18408881815972479759
16992727 255 18409454717492518936
17899979 129 18196376922902478209
19053607 189 18271514300406996081
19304152 47 18114754836107400163
19309040 13 17967246490349035627
2026 5 11599731657766401460
21033648 29 18261969453172836599
23522609 53 17677059078943840724
25025965 108 13109033426079202412
3918712 181 18338515240385041885
393628 194 18340493279363354337
4058900 60 18270122301743479531
406291 66 10231754487607075892
4112364 45 18041837295153581195
4144715 1 18265063603537718026
4258327 124 18410852166494959323
44880568 143 18194407908595355932
5372103 7 18335979758524658069
5718773 13 9799690393986995868
6327066 14 18410855443386149181
9896288 288 18116157846919747203

> <PUBCHEM_SHAPE_MULTIPOLES>
734.53
23.76
5.9
1.88
12.34
2.34
-0.13
-39.45
6.11
-7.11
0.86
-0.13
0.86
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1596.396

> <PUBCHEM_SHAPE_VOLUME>
399.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$